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BDBM50645119

E3L065003
Internal ID: BDB065003
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB065003/BDB065003.sdf
Basic Properties
Compound ID
E3L065003
Internal ID
BDB065003
Molecular formula
C30H21N3O3S
Molecular weight
503.583000
Exact mass
503.130363
XLogP
5.2956
TPSA
73.1000
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 170.00000000 nM
1 activity record(s) imported
InChIKey
BPYPZGAULWVHPS-UHFFFAOYSA-N
SMILES
O=C(Cn1c(=S)n(-c2ccccc2)c(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)c1ccccc1C2
Aliases
BDBM50645119 (preferred) N-(9-oxo-10H-anthracen-2-yl)-2-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)acetamide (source_name) BDBM50645119 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50645119 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50645119 Open - 10.7270/Q2QC086X PMID: 38838546
PubChem CID177377065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Cn1c(=S)n(-c2ccccc2)c(=O)c2ccccc21)Nc1ccc2c(c1)C(=O)c1ccccc1C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065003/BDB065003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065003/BDB065003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065003/BDB065003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065003/BDB065003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065003/BDB065003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50645119 IC50 170 nM Moderate DOI: 10.7270/Q2QC086X
PMID: 38838546 		1